Results 41 to 50 of about 677,232 (187)
Extensions to Extended Tight-Binding Methods for Transition-Metal Containing Systems. [PDF]
J Comput ChemWe present a new GFN2‐xTB implementation with a geometric direct minimization scheme and a Hubbard‐U correction. We demonstrate that the Hubbard correction improves linearity of the elctronic energy, stabilizes SCF convergence, and enables more accurate spin‐gap predictions in narrow application domains such as specific iron‐containing complexes ...
Moradi S +3 more
europepmc +2 more sources
Expanding the applicability of the Gauss-Newton method for a certain class of systems of equations
Journal of Numerical Analysis and Approximation Theory, 2016 We present a new semilocal convergence analysis of the Gauss-Newton method in order to solve a certain class of systems of equations under a majorant condition.
Ioannis K. Argyros, Santhosh George
doaj +2 more sources
SEMI-LOCAL CONVERGENCE OF A DERIVATIVE-FREEMETHOD FOR SOLVING EQUATIONS
Проблемы анализа, 2021 We present the semi-local convergence analysis of atwo-step derivative-free method for solving Banach space valuedequations. The convergence criteria are based only on the firstderivative and our idea of recurrent functions.
Gus Argyros +3 more
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Convergence Behavior for Newton-Steffensen’s Method under -Condition of Second Derivative
Abstract and Applied Analysis, 2013 The present paper is concerned with the semilocal as well as the local convergence problems of Newton-Steffensen’s method to solve nonlinear operator equations in Banach spaces.
Yonghui Ling, Xiubin Xu, Shaohua Yu
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Advanced Intelligent Discovery, EarlyView.Phonons‐informed machine‐learning predictive models are propitious for reproducing thermal effects in computational materials science studies. Machine learning (ML) methods have become powerful tools for predicting material properties with near first‐principles accuracy and vastly reduced computational cost.
Pol Benítez +4 more
wiley +1 more source
Auxiliary point on the semilocal convergence of Newton's method [PDF]
, 2017 We use an auxiliary point in the analysis of the semilocal convergence of Newton’smethod under center conditions on high order derivatives of the operator involved anduse the majorant principle of Kantorovich to do ...
M. A. Hernández-Verón [0000-0001-5478-2958] +1 more
core
AlgorithmsIn the present paper, we prove a new local convergence theorem with initial conditions and error estimates that ensure the Q-quadratic convergence of a modification of the famous Weierstrass method.
Plamena I. Marcheva +2 more
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Two-point method for solving nonlinear equation with nondifferentiable operator (in Ukrainian) [PDF]
Математичні Студії, 2011 In the paper we study a combined differential-difference method for solving nonlinear equations with non-differentiable operator. The semilocal convergence of the method is investigated and the order of convergence is established.
S. M. Shakhno, H. P. Yarmola
doaj
Advanced Intelligent Discovery, EarlyView.An explainable CatBoost model was trained to predict the bandgaps of 474 phosphate crystals based on composition and density descriptors. SHAP analysis identified two key variables—d‐electron‐count dispersion and atomic‐density dispersion—as the primary drivers of the model's predictions.
Wenhu Wang +3 more
wiley +1 more source
Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers
Advanced Intelligent Systems, EarlyView.Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica +38 more
wiley +1 more source